[QE-users] Error while 'relax' calculations in QE v.5.2.0

Asad Mahmood amahmood at phys.qau.edu.pk
Thu Aug 30 19:48:08 CEST 2018


Hi there,

I am trying to perform a 'relax' calculation for a supercell containing 16
atoms. I checked it carefully. The error appears in output file :

 Program PWSCF v.5.2.0 starts on 30Aug2018 at 22:15:48

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    16 processors
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Waiting for input...
     Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored
[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine card_atomic_positions (1):
     Error while parsing atomic position card.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:

[eval_infix.c] A parsing error occurred
helper string:
             0.
error code:
Error: invalid token:


I am attaching the input file. Please help me pointing out the error.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180830/3633286b/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: relax.in
Type: application/octet-stream
Size: 1272 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180830/3633286b/attachment.obj>


More information about the users mailing list